(3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

C23H31N5O2S — CID 97403997

About (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

(3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 97403997) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.

Molecular Properties

• Compound Name: (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
• PubChem CID: 97403997
• Molecular Formula: C23H31N5O2S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.22
• IUPAC Name: (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
• SMILES: Cn1cc(CN2C[C@@H]3CN(C(=O)c4cccs4)CCC[C@]3(C(=O)NCC3CC3)C2)cn1
• InChI: InChI=1S/C23H31N5O2S/c1-26-12-18(11-25-26)13-27-14-19-15-28(21(29)20-4-2-9-31-20)8-3-7-23(19,16-27)22(30)24-10-17-5-6-17/h2,4,9,11-12,17,19H,3,5-8,10,13-16H2,1H3,(H,24,30)/t19-,23+/m1/s1
• InChIKey: ICONDUPKPLCORW-XXBNENTESA-N
• XLogP: 2.36
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?

The IUPAC name of (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 97403997) is (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.

What is the SMILES notation for (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?

The canonical SMILES for (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is Cn1cc(CN2C[C@@H]3CN(C(=O)c4cccs4)CCC[C@]3(C(=O)NCC3CC3)C2)cn1.

What is the InChIKey of (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?

The InChIKey is ICONDUPKPLCORW-XXBNENTESA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-26-12-18(11-25-26)13-27-14-19-15-28(21(29)20-4-2-9-31-20)8-3-7-23(19,16-27)22(30)24-10-17-5-6-17/h2,4,9,11-12,17,19H,3,5-8,10,13-16H2,1H3,(H,24,30)/t19-,23+/m1/s1.

What are the key properties of (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?

(3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophene-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is sourced from PubChem (CID 97403997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).